N4-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-6-(propan-2-yl)pyrimidine-2,4-diamine

• ChemBase ID: 361650
• Molecular Formular: C15H24N6
• Molecular Mass: 288.39126
• Monoisotopic Mass: 288.2062448
• SMILES: n1c(nc(cc1NCCCn1c(ncc1)CC)C(C)C)N
• Canonical SMILES: CCc1nccn1CCCNc1cc(nc(n1)N)C(C)C
• InChI: InChI=1S/C15H24N6/c1-4-14-18-7-9-21(14)8-5-6-17-13-10-12(11(2)3)19-15(16)20-13/h7,9-11H,4-6,8H2,1-3H3,(H3,16,17,19,20)
• InChIKey: TXOGUICLBFAVFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-6-(propan-2-yl)pyrimidine-2,4-diamine
• IUPAC Traditional name: N4-[3-(2-ethylimidazol-1-yl)propyl]-6-isopropylpyrimidine-2,4-diamine
• Synonyms: N~4~-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-6-isopropylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.998737
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.65106773
• LogD (pH = 7.4): 1.389506
• Log P: 2.1322107
• Molar Refractivity: 87.5424 cm^3
• Polarizability: 31.718357 Å^3
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.51
• LOG S: -3.66
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 7